(3'aS,6'aR)-5'-cyclopentyl-7-ethyl-3'-[2-(methylsulfanyl)ethyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 210323
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N2)CCSC)C(=O)Nc2c1cccc2CC
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1CC
• InChI: InChI=1S/C23H29N3O3S/c1-3-13-7-6-10-15-19(13)24-22(29)23(15)18-17(16(25-23)11-12-30-2)20(27)26(21(18)28)14-8-4-5-9-14/h6-7,10,14,16-18,25H,3-5,8-9,11-12H2,1-2H3,(H,24,29)/t16?,17-,18+,23?/m1/s1
• InChIKey: NIYSKYYDTNLVOT-VQFNIZELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cyclopentyl-7-ethyl-3'-[2-(methylsulfanyl)ethyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-5'-cyclopentyl-7-ethyl-3'-[2-(methylsulfanyl)ethyl]-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164266233
• PubChem CID: 16403234

CALCULATED PROPERTIES

• Acid pKa: 12.560454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46358538
• LogD (pH = 7.4): 2.197682
• Log P: 2.9310324
• Molar Refractivity: 118.2367 cm^3
• Polarizability: 45.711163 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds